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Mass Spectrometry: Alkyl Halide Fragmentation01:22

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Chlorine isotopes exist as 35Cl and 37Cl in a 3:1 ratio, while bromine isotopes exist as 79Br and 81Br in a 1:1 ratio. The mass spectrum of alkyl halides typically produces two distinct molecular ion peaks, the molecular ion peak, [M], and the molecular ion plus two, [M + 2] peak. The relative heights of these two peaks are proportional to the isotopic abundance ratios of the halide. For example, 2‐chloropropane and 1‐bromopropane display two peaks with relative peak heights in a 3:1 and...
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Atoms — and the protons, neutrons, and electrons that compose them — are extremely small. For example, a carbon atom weighs less than 2 × 10−23 g. When describing the properties of tiny objects such as atoms, we use appropriately small units of measure, such as the atomic mass unit (amu). The amu was originally defined based on hydrogen, the lightest element, then later in terms of oxygen. Since 1961, it has been defined with regard to the most abundant isotope of...
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The electron affinity (EA) is the energy change for adding an electron to a gaseous atom to form an anion (negative ion).
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Most elements exist in nature as a mixture of isotopes. The isotopes differ in weight due to their respective number of neutrons. The molecular weight of a molecule is different depending on the specific isotope of its elements involved. As a result, the mass spectrum of the molecule exhibits peaks from the same fragment at multiple positions. The positions of these mass signals depend on the difference between the molecular mass. Furthermore, the intensity of these signals is dependent on the...
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Elucidating Anomalous Intensity Ratios in Chlorine L-Edge X-ray Absorption Spectroscopy: Multiplet Effects and Core

Zhe Lin1, Junzi Liu1, Chaoqun Zhang1

  • 1Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218, United States.

The Journal of Physical Chemistry. A
|September 23, 2024
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This summary is machine-generated.

This study explains why chlorine X-ray absorption spectra have similar L2 and L3 edge intensities. Multiplet effects and overlapping transitions, accurately simulated by triple excitations in calculations, are key factors.

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Area of Science:

  • Computational Chemistry
  • Spectroscopy
  • Quantum Chemistry

Background:

  • X-ray absorption near-edge structure (XANES) provides insights into electronic structure.
  • Chlorine L2,3-edge XANES spectra typically show intensity variations related to electron counts.

Purpose of the Study:

  • To investigate the reasons behind the nearly identical intensities of main features in chlorine L2- and L3-edge XANES spectra.
  • To elucidate the roles of multiplet effects and core-valence/core-Rydberg transition overlaps.

Main Methods:

  • Relativistic core-valence-separated equation-of-motion coupled cluster (CVS-EOM-CC) calculations.
  • Simulation of XANES spectra for CH3Cl and CH2ICl.

Main Results:

  • Identical L2 and L3 edge intensities are attributed to multiplet effects and transition overlaps.
  • Multiplet effects explain half the deviation from the expected 2:1 intensity ratio.
  • Core Rydberg transitions overlap with core-valence transitions, explaining the other half of the intensity anomaly.

Conclusions:

  • Triple excitations in CVS-EOM-CC are crucial for accurately simulating the overlap between specific transitions.
  • The study clarifies spectral anomalies in chlorine L2,3-edge XANES.